6-benzylsulfanyl-2-[2-(dimethylamino)ethyl]benzo[de]isoquinoline-1,3-dione

C23H22N2O2S — CID 25147671

IUPAC6-benzylsulfanyl-2-[2-(dimethylamino)ethyl]benzo[de]isoquinoline-1,3-dione
SMILESCN(C)CCN1C(=O)c2cccc3c(SCc4ccccc4)ccc(c23)C1=O
InChIInChI=1S/C23H22N2O2S/c1-24(2)13-14-25-22(26)18-10-6-9-17-20(12-11-19(21(17)18)23(25)27)28-15-16-7-4-3-5-8-16/h3-12H,13-15H2,1-2H3
InChIKeyRGIZPGILROHVQE-UHFFFAOYSA-N
MW390.51 g/mol
LogP4.29
Rot. Bonds6

About 6-benzylsulfanyl-2-[2-(dimethylamino)ethyl]benzo[de]isoquinoline-1,3-dione

6-benzylsulfanyl-2-[2-(dimethylamino)ethyl]benzo[de]isoquinoline-1,3-dione (PubChem CID 25147671) has the molecular formula C23H22N2O2S and a molecular weight of 390.51 g/mol. Its IUPAC name is 6-benzylsulfanyl-2-[2-(dimethylamino)ethyl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name6-benzylsulfanyl-2-[2-(dimethylamino)ethyl]benzo[de]isoquinoline-1,3-dione
PubChem CID25147671
Molecular FormulaC23H22N2O2S
Molecular Weight390.51 g/mol
Exact Mass390.14
IUPAC Name6-benzylsulfanyl-2-[2-(dimethylamino)ethyl]benzo[de]isoquinoline-1,3-dione
SMILESCN(C)CCN1C(=O)c2cccc3c(SCc4ccccc4)ccc(c23)C1=O
InChIInChI=1S/C23H22N2O2S/c1-24(2)13-14-25-22(26)18-10-6-9-17-20(12-11-19(21(17)18)23(25)27)28-15-16-7-4-3-5-8-16/h3-12H,13-15H2,1-2H3
InChIKeyRGIZPGILROHVQE-UHFFFAOYSA-N
XLogP4.29
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-benzylsulfanyl-2-[2-(dimethylamino)ethyl]benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 6-benzylsulfanyl-2-[2-(dimethylamino)ethyl]benzo[de]isoquinoline-1,3-dione (CID 25147671) is 6-benzylsulfanyl-2-[2-(dimethylamino)ethyl]benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 6-benzylsulfanyl-2-[2-(dimethylamino)ethyl]benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 6-benzylsulfanyl-2-[2-(dimethylamino)ethyl]benzo[de]isoquinoline-1,3-dione is CN(C)CCN1C(=O)c2cccc3c(SCc4ccccc4)ccc(c23)C1=O.
What is the InChIKey of 6-benzylsulfanyl-2-[2-(dimethylamino)ethyl]benzo[de]isoquinoline-1,3-dione?
The InChIKey is RGIZPGILROHVQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O2S/c1-24(2)13-14-25-22(26)18-10-6-9-17-20(12-11-19(21(17)18)23(25)27)28-15-16-7-4-3-5-8-16/h3-12H,13-15H2,1-2H3.
What are the key properties of 6-benzylsulfanyl-2-[2-(dimethylamino)ethyl]benzo[de]isoquinoline-1,3-dione?
6-benzylsulfanyl-2-[2-(dimethylamino)ethyl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 390.51 g/mol, XLogP of 4.29, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzylsulfanyl-2-[2-(dimethylamino)ethyl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 25147671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).